2-[5-iodo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid

C11H8F3IN2O2S — CID 66081543

IUPAC2-[5-iodo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2cc(I)ccc2n1CC(F)(F)F
InChIInChI=1S/C11H8F3IN2O2S/c12-11(13,14)5-17-8-2-1-6(15)3-7(8)16-10(17)20-4-9(18)19/h1-3H,4-5H2,(H,18,19)
InChIKeyRQLMQKIJSUHART-UHFFFAOYSA-N
MW416.16 g/mol
LogP3.38
Rot. Bonds4

About 2-[5-iodo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid

2-[5-iodo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 66081543) has the molecular formula C11H8F3IN2O2S and a molecular weight of 416.16 g/mol. Its IUPAC name is 2-[5-iodo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-iodo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID66081543
Molecular FormulaC11H8F3IN2O2S
Molecular Weight416.16 g/mol
Exact Mass415.93
IUPAC Name2-[5-iodo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2cc(I)ccc2n1CC(F)(F)F
InChIInChI=1S/C11H8F3IN2O2S/c12-11(13,14)5-17-8-2-1-6(15)3-7(8)16-10(17)20-4-9(18)19/h1-3H,4-5H2,(H,18,19)
InChIKeyRQLMQKIJSUHART-UHFFFAOYSA-N
XLogP3.38
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.16
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66082535
2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid
CID 66080353
2-[6-bromo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 65347347
2-[1-[3-(dimethylamino)propyl]-5-iodobenzimidazol-2-yl]sulfanylacetic acid
CID 66079960
2-[5-iodo-1-(4-methylpentyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66079792
2-[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-iodobenzimidazol-2-yl]sulfanylacetic acid
CID 66080383
2-[1-(2-amino-2-oxoethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 43661232
2-[1-propyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 115501975
2-(1-cyclohexyl-5-iodobenzimidazol-2-yl)sulfanylacetic acid
CID 66080161
2-(5-iodo-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 66352612
2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 7063825
2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 115407781

Frequently Asked Questions

What is the IUPAC name of 2-[5-iodo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-iodo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid (CID 66081543) is 2-[5-iodo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-iodo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-iodo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid is O=C(O)CSc1nc2cc(I)ccc2n1CC(F)(F)F.
What is the InChIKey of 2-[5-iodo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is RQLMQKIJSUHART-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3IN2O2S/c12-11(13,14)5-17-8-2-1-6(15)3-7(8)16-10(17)20-4-9(18)19/h1-3H,4-5H2,(H,18,19).
What are the key properties of 2-[5-iodo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[5-iodo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 416.16 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-iodo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 66081543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).